ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate

C30H44N6O4 — CID 142633838

About ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate

ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate (PubChem CID 142633838) has the molecular formula C30H44N6O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 142633838
• Molecular Formula: C30H44N6O4
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.34
• IUPAC Name: ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
• SMILES: [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(C)=O)C(=O)OCC)n(CC)c2c1
• InChI: InChI=1S/C30H44N6O4/c1-4-35-24(18-21-10-11-22(28(31)32)19-27(21)35)13-12-23-8-6-16-36(23)29(38)26-9-7-15-34(26)17-14-25(33-20(3)37)30(39)40-5-2/h10-11,18-19,23,25-26H,4-9,12-17H2,1-3H3,(H3,31,32)(H,33,37)/t23-,25-,26+/m0/s1
• InChIKey: WUAPHYHIPLUAFJ-AYRHNUGRSA-N
• XLogP: 2.79
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?

The IUPAC name of ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate (CID 142633838) is ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(C)=O)C(=O)OCC)n(CC)c2c1.

What is the InChIKey of ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?

The InChIKey is WUAPHYHIPLUAFJ-AYRHNUGRSA-N. The full InChI is InChI=1S/C30H44N6O4/c1-4-35-24(18-21-10-11-22(28(31)32)19-27(21)35)13-12-23-8-6-16-36(23)29(38)26-9-7-15-34(26)17-14-25(33-20(3)37)30(39)40-5-2/h10-11,18-19,23,25-26H,4-9,12-17H2,1-3H3,(H3,31,32)(H,33,37)/t23-,25-,26+/m0/s1.

What are the key properties of ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?

ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate has a molecular weight of 552.72 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 142633838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).